5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 469562
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20-19(11-22-15-23-20)21(27)25-13-17-8-9-18(25)14-24(12-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,11,15,17-18H,4,7-10,12-14H2,(H,22,23,26)/t17-,18+/m0/s1
• InChIKey: SZMPIGAFFTVBQX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.904984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7593249
• LogD (pH = 7.4): -0.29971159
• Log P: 0.91627777
• 摩尔折射率: 104.3892 cm^3
• 极化性: 40.119225 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5